PC-Compounds ::= { { id { id cid 46255284 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54 }, element { s, o, o, o, o, o, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 2, 3, 3, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 16, 16, 17, 18, 19, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24, 25, 26, 27, 27, 27, 28, 28, 28 }, aid2 { 4, 15, 16, 14, 18, 19, 24, 27, 25, 28, 12, 13, 14, 17, 19, 10, 11, 29, 30, 12, 31, 32, 13, 33, 34, 35, 36, 37, 38, 15, 39, 40, 17, 41, 42, 18, 21, 20, 22, 23, 43, 44, 45, 24, 46, 26, 47, 25, 26, 48, 49, 50, 51, 52, 53, 54 }, order { double, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 1, above 4, top 15, bottom 16, below -1, parity any, type tetrahedral } }, coords { { type { threed, computed, units-angstroms }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54 }, conformers { { x { { 2186, 10, -3 }, { 44277, 10, -4 }, { -21112, 10, -4 }, { 16908, 10, -4 }, { -68856, 10, -4 }, { -72194, 10, -4 }, { 61119, 10, -4 }, { -10191, 10, -4 }, { 88781, 10, -4 }, { 83391, 10, -4 }, { 77671, 10, -4 }, { 71398, 10, -4 }, { 6577, 10, -3 }, { 4802, 10, -3 }, { 38036, 10, -4 }, { 13167, 10, -4 }, { -1384, 10, -4 }, { -7974, 10, -4 }, { -21635, 10, -4 }, { -34647, 10, -4 }, { -4047, 10, -4 }, { -45603, 10, -4 }, { -36323, 10, -4 }, { -58234, 10, -4 }, { -5991, 10, -3 }, { -48954, 10, -4 }, { -66292, 10, -4 }, { -73043, 10, -4 }, { 93144, 10, -4 }, { 96807, 10, -4 }, { 80388, 10, -4 }, { 9129, 10, -3 }, { 8154, 10, -3 }, { 7436, 10, -3 }, { 67355, 10, -4 }, { 74432, 10, -4 }, { 68665, 10, -4 }, { 57866, 10, -4 }, { 41049, 10, -4 }, { 37304, 10, -4 }, { 17987, 10, -4 }, { 1416, 10, -3 }, { -3647, 10, -4 }, { -1116, 10, -3 }, { 5825, 10, -4 }, { -43976, 10, -4 }, { -27922, 10, -4 }, { -49506, 10, -4 }, { -59533, 10, -4 }, { -6282, 10, -3 }, { -75841, 10, -4 }, { -70441, 10, -4 }, { -67159, 10, -4 }, { -8351, 10, -3 } }, y { { -161, 10, -4 }, { 11443, 10, -4 }, { -19091, 10, -4 }, { 14013, 10, -4 }, { -9093, 10, -4 }, { 17658, 10, -4 }, { 7272, 10, -4 }, { -637, 10, -4 }, { -637, 10, -4 }, { 4918, 10, -4 }, { -7369, 10, -4 }, { 1406, 10, -3 }, { 2001, 10, -4 }, { 6602, 10, -4 }, { -575, 10, -4 }, { -933, 10, -3 }, { -11079, 10, -4 }, { -22305, 10, -4 }, { -5958, 10, -4 }, { 8, 10, -3 }, { -361, 10, -2 }, { -7478, 10, -4 }, { 13505, 10, -4 }, { -1612, 10, -4 }, { 11813, 10, -4 }, { 19371, 10, -4 }, { -22734, 10, -4 }, { 31422, 10, -4 }, { 7517, 10, -4 }, { -7823, 10, -4 }, { -3431, 10, -4 }, { 10402, 10, -4 }, { -10562, 10, -4 }, { -16386, 10, -4 }, { 17395, 10, -4 }, { 23008, 10, -4 }, { 10607, 10, -4 }, { -3277, 10, -4 }, { -11019, 10, -4 }, { 44, 10, -2 }, { -19091, 10, -4 }, { -3877, 10, -4 }, { -42077, 10, -4 }, { -40822, 10, -4 }, { -3639, 10, -3 }, { -1788, 10, -3 }, { 19582, 10, -4 }, { 29837, 10, -4 }, { -23631, 10, -4 }, { -2841, 10, -3 }, { -2715, 10, -3 }, { 32977, 10, -4 }, { 37751, 10, -4 }, { 34423, 10, -4 } }, z { { -4225, 10, -4 }, { -15723, 10, -4 }, { -486, 10, -4 }, { -3784, 10, -4 }, { -6804, 10, -4 }, { -32, 10, -4 }, { -271, 10, -4 }, { 6698, 10, -4 }, { 2621, 10, -4 }, { -10552, 10, -4 }, { 10664, 10, -4 }, { -8191, 10, -4 }, { 1262, 10, -3 }, { -5011, 10, -4 }, { 3717, 10, -4 }, { 8734, 10, -4 }, { 5483, 10, -4 }, { 1124, 10, -4 }, { 3048, 10, -4 }, { 2245, 10, -4 }, { -1947, 10, -4 }, { -1931, 10, -4 }, { 5641, 10, -4 }, { -2709, 10, -4 }, { 686, 10, -4 }, { 4861, 10, -4 }, { -10089, 10, -4 }, { 3614, 10, -4 }, { 8519, 10, -4 }, { 623, 10, -4 }, { -17006, 10, -4 }, { -15798, 10, -4 }, { 20403, 10, -4 }, { 5363, 10, -4 }, { -17799, 10, -4 }, { -2627, 10, -4 }, { 18767, 10, -4 }, { 17983, 10, -4 }, { 4907, 10, -4 }, { 13427, 10, -4 }, { 9887, 10, -4 }, { 18178, 10, -4 }, { 7209, 10, -4 }, { -8796, 10, -4 }, { -6662, 10, -4 }, { -4502, 10, -4 }, { 8921, 10, -4 }, { 7652, 10, -4 }, { -18663, 10, -4 }, { -1388, 10, -4 }, { -13128, 10, -4 }, { 1414, 10, -3 }, { -3117, 10, -4 }, { 2454, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.07.16" }, value sval "02C1CCB400000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 634051, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 35529, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10050765 1 18050849111535146512", "10299344 5 18186801383631502872", "10669705 176 18412825785002443287", "10670039 82 18411132537639019385", "11315181 36 17822010939259474291", "11719270 70 17918277537627025702", "12082328 90 18343862221349095263", "12089408 11 18334294276076229888", "12236239 1 18113617915393252322", "13248334 5 17977384936861998643", "13673619 4 11674883307646930630", "13914758 101 18413108364386895002", "14251764 18 18186801392126368462", "14257110 125 18407760347976312979", "15183329 4 18409451393071105088", "15276724 80 17603584149750906124", "15301273 46 13479126887597317098", "15419008 47 16989120950949182160", "15439362 3 18267026055293431255", "15461852 350 18272372005170226678", "1577012 14 18334854996029066675", "16989713 51 17631441432234396967", "18681886 176 18341043112311502457", "19611394 137 17824275997600435683", "20281389 69 17894628167362218548", "20554085 129 17917137330730484890", "21298829 104 18408608041371392924", "21591340 7 18260264149055296201", "2838139 119 17967252009730247661", "335352 9 18334576876107434590", "3633792 109 18200881660807114010", "4339292 15 17274530049532175343", "437795 160 18200580510601103490", "4461854 278 11386664979016647817", "5385378 56 18261112907207023250", "54039377 194 10591750001174009485", "59682541 35 11314314966513891916", "5969126 39 14117525315736415546", "59755656 520 18335414698940291566", "99344 41 18411136909404121286" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 54077, 10, -2 }, { 2761, 10, -2 }, { 267, 10, -2 }, { 101, 10, -2 }, { 2785, 10, -2 }, { 93, 10, -2 }, { 6, 10, -2 }, { -1195, 10, -2 }, { 227, 10, -2 }, { -563, 10, -2 }, { 16, 10, -2 }, { 125, 10, -2 }, { -4, 10, -2 }, { -228, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1123496, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3104, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.07.16" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 61, 57, 125, 16, 43, 67, 111, 33, 6, 84, 44, 69, 27, 5, 83, 30, 19, 74, 72, 90, 103, 100, 120, 3, 122, 78, 51, 42, 54, 121, 115, 37, 11, 94, 22, 63, 4, 56, 123, 58, 117, 36, 66, 127, 124, 119, 26, 29, 79, 12, 104, 116, 109, 108, 14, 93, 101, 82, 1, 64, 25, 18, 52, 70, 87, 32, 73, 91, 75, 112, 105, 76, 35, 23, 21, 86, 13, 80, 65, 107, 88, 98, 39, 24, 10, 55, 20, 97, 15, 62, 99, 59, 17, 126, 60, 50, 40, 38, 49, 110, 96, 68, 7, 45, 106, 8, 113, 102, 46, 118, 41, 31, 89, 128, 9, 53, 85, 92, 48, 77, 81, 114, 28, 95, 71, 34, 47 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "28", "1 0.11", "12 0.3", "13 0.3", "14 0.57", "15 0.25", "16 0.37", "17 0.05", "18 -0.04", "19 0.43", "2 -0.57", "20 0.05", "21 0.18", "22 -0.15", "23 -0.15", "24 0.08", "25 0.08", "26 -0.15", "27 0.28", "28 0.28", "3 -0.28", "4 -0.5", "46 0.15", "47 0.15", "48 0.15", "5 -0.36", "6 -0.36", "7 -0.66", "8 -0.57" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 92, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "7", "1 2 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "5 3 8 17 18 19 rings", "6 20 22 23 24 25 26 rings", "6 7 9 10 11 12 13 rings" } } }, count { heavy-atom 28, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }